2-cyano-N-(3-methoxypropyl)acetamide

• ChemBase ID: 229155
• Molecular Formular: C7H12N2O2
• Molecular Mass: 156.18238
• Monoisotopic Mass: 156.08987763
• SMILES: N#CCC(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)CC#N
• InChI: InChI=1S/C7H12N2O2/c1-11-6-2-5-9-7(10)3-4-8/h2-3,5-6H2,1H3,(H,9,10)
• InChIKey: QWNFSBIGAWBUTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3-methoxypropyl)acetamide
• Synonyms: 2-Cyano-N-(3-methoxy-propyl)-acetamide

Database IDs

• CAS Number: 15029-45-5
• MDL Number: MFCD00118984
• PubChem SID: 164285065
• PubChem CID: 2306708

CALCULATED PROPERTIES

• Acid pKa: 8.482486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8438999
• LogD (pH = 7.4): -0.8777423
• Log P: -0.8434507
• Molar Refractivity: 40.5949 cm^3
• Polarizability: 15.421715 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.868

Product Information

• Purity: 95%